Summary: PHYSICAL REVIEW B 84, 054203 (2011)
Electrical and thermal conductivity of liquid sodium from first-principles calculations
Monica Pozzo,1
Michael P. Desjarlais,2
and Dario Alf`e1,*
1
Department of Earth Sciences, Department of Physics and Astronomy, London Centre for Nanotechnology and TYC@UCL,
University College London, Gower Street, London WC1E 6BT, United Kingdom
2
Pulsed Power Sciences Center, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
(Received 23 May 2011; published 4 August 2011)
We report on the electrical and thermal conductivity of liquid sodium at 400 K, calculated using density
functional theory with the local density approximation (LDA) and the Kubo-Greenwood formula. We extensively
tested system-size errors and k-point sampling, using simulation cells containing up to 2000 atoms. We find
that convergence of the results with respect to the size of the system is slow, and at least 1024-atom systems
are required to obtain conductivities converged to within a few percent. -point sampling does not seem to
be accurate enough, even for the very largest 2000-atom system. We performed calculations at three densities,
including the experimental density expt = 921 kg m-3
, the LDA density LDA = 1046 kg m-3
, and a higher